GENERAL INFO

Title: penthiopyrad_CONF267_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250444
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20F3N3OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1559.37153531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0890 4.1668 5.8310 11.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8468 -148.7885 -141.7878 12.4241 10.8772 -0.9626

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Energies

Energy Value Units
SCF Done: -1559.37153531 Eh
Zero-point correction 0.345973 Eh
Thermal correction to Energy 0.370403 Eh
Thermal correction to Enthalpy 0.371348 Eh
Thermal correction to Gibbs Free Energy 0.289054 Eh
Sum of electronic and zero-point Energies -1559.025563 Eh
Sum of electronic and thermal Energies -1559.001132 Eh
Sum of electronic and thermal Enthalpies -1559.000188 Eh
Sum of electronic and thermal Free Energies -1559.082481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0890 4.1668 5.8310 11.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8468 -148.7885 -141.7878 12.4241 10.8772 -0.9626

JOB |

Energies

Energy Value Units
SCF Done: -1559.37153531 Eh

Energy Value Units
HF -1559.3715353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0890 4.1668 5.8310 11.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8468 -148.7885 -141.7878 12.4241 10.8772 -0.9626

JOB |

Energies

Energy Value Units
SCF Done: -1559.37153531 Eh

Energy Value Units
HF -1559.3715353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0890 4.1668 5.8310 11.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8468 -148.7885 -141.7878 12.4241 10.8772 -0.9626

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1559.45649038 Eh

Energy Value Units
HF -1559.4564904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9172 4.0775 5.7005 11.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7310 -148.4411 -141.3998 12.3017 10.7066 -1.0737

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